2-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C22H20F3N5O3 — CID 55364607

IUPAC2-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C22H20F3N5O3/c23-22(24,25)16-7-3-4-8-17(16)26-18(31)13-29-9-11-30(12-10-29)21(33)19-14-5-1-2-6-15(14)20(32)28-27-19/h1-8H,9-13H2,(H,26,31)(H,28,32)
InChIKeyGCGYGPGATQMFGT-UHFFFAOYSA-N
MW459.43 g/mol
LogP2.34
Rot. Bonds4

About 2-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 55364607) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is 2-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID55364607
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Name2-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C22H20F3N5O3/c23-22(24,25)16-7-3-4-8-17(16)26-18(31)13-29-9-11-30(12-10-29)21(33)19-14-5-1-2-6-15(14)20(32)28-27-19/h1-8H,9-13H2,(H,26,31)(H,28,32)
InChIKeyGCGYGPGATQMFGT-UHFFFAOYSA-N
XLogP2.34
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethylphenyl)-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazin-1-yl]acetamide
CID 27851779
4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 17435748
2-[4-[2-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24641990
2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27162104
2-[4-(2-methoxyacetyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429545
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429563
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30501843
2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27849419
2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8583773
2-[4-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24547614
2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 32753939
2-[4-(1-phenylpyrazole-4-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24547588

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 55364607) is 2-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CN1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GCGYGPGATQMFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c23-22(24,25)16-7-3-4-8-17(16)26-18(31)13-29-9-11-30(12-10-29)21(33)19-14-5-1-2-6-15(14)20(32)28-27-19/h1-8H,9-13H2,(H,26,31)(H,28,32).
What are the key properties of 2-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 459.43 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 55364607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).